2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride

C7H9ClN2O2 — CID 119086363

IUPAC2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride
SMILESCN(C)Cc1nc(C(=O)Cl)co1
InChIInChI=1S/C7H9ClN2O2/c1-10(2)3-6-9-5(4-12-6)7(8)11/h4H,3H2,1-2H3
InChIKeyIFBMDODDVGBZRA-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.12
Rot. Bonds3

About 2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride

2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride (PubChem CID 119086363) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride
PubChem CID119086363
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride
SMILESCN(C)Cc1nc(C(=O)Cl)co1
InChIInChI=1S/C7H9ClN2O2/c1-10(2)3-6-9-5(4-12-6)7(8)11/h4H,3H2,1-2H3
InChIKeyIFBMDODDVGBZRA-UHFFFAOYSA-N
XLogP1.12
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 4221238
N-[[2-[(dimethylamino)methyl]-1,3-oxazol-4-yl]methyl]but-2-ynamide
CID 146103803
2-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 134701429
2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride
CID 86664917
2-(2,2-difluoropropyl)-1,3-oxazole-4-carboxylic acid
CID 130727392
2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42829332
2-[[acetyl(cyclopropyl)amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 810603
methyl 2-[[butanoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3434185
methyl 2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810736
methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
CID 165481835
N-cyclohexyl-2-[[cyclohexyl(2,2-dimethylpropanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42766359
2-[[(4-chlorophenyl)methyl-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42798819

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride?
The IUPAC name of 2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride (CID 119086363) is 2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride?
The canonical SMILES for 2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride is CN(C)Cc1nc(C(=O)Cl)co1.
What is the InChIKey of 2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride?
The InChIKey is IFBMDODDVGBZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-10(2)3-6-9-5(4-12-6)7(8)11/h4H,3H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride?
2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride has a molecular weight of 188.61 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1,3-oxazole-4-carbonyl chloride is sourced from PubChem (CID 119086363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).